FMO DATABASE

FMODB ID: 82QQY

Calculation Name: 3EQ5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EQ5

Chain ID: A

ChEMBL ID:

UniProt ID: P12757

Base Structure: X-ray

Registration Date: 2023-03-14

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	102
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-737702.920993
FMO2-HF: Nuclear repulsion	696784.052887
FMO2-HF: Total energy	-40918.868106
FMO2-MP2: Total energy	-41032.959621

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:135:SER)

Summations of interaction energy for fragment #1(A:135:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-14.774	-9.133	2.094	-3.808	-3.93	-0.028

Interaction energy analysis for fragmet #1(A:135:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : 0.007

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	137	PRO	0	0.023	-0.007	3.427	-2.626	-0.340	0.015	-1.204	-1.097	0.004
4	A	138	SER	0	-0.048	-0.041	6.052	0.136	0.136	0.000	0.000	0.000	0.000
5	A	139	ASP	-1	-0.840	-0.900	2.439	-10.212	-7.064	2.081	-2.547	-2.683	-0.032
6	A	140	SER	0	-0.036	-0.022	4.866	0.979	1.050	-0.001	-0.004	-0.067	0.000
7	A	141	SER	0	0.012	0.006	6.925	0.144	0.144	0.000	0.000	0.000	0.000
8	A	142	THR	0	-0.033	-0.023	9.031	0.367	0.367	0.000	0.000	0.000	0.000
9	A	143	GLU	-1	-0.857	-0.911	4.044	-4.939	-4.803	-0.001	-0.053	-0.083	0.000
10	A	144	LEU	0	-0.080	-0.026	8.474	0.037	0.037	0.000	0.000	0.000	0.000
11	A	145	THR	0	0.016	-0.002	9.560	0.103	0.103	0.000	0.000	0.000	0.000
12	A	146	GLN	0	0.034	0.022	11.530	0.073	0.073	0.000	0.000	0.000	0.000
13	A	147	THR	0	-0.035	-0.018	14.390	-0.034	-0.034	0.000	0.000	0.000	0.000
14	A	148	VAL	0	-0.006	0.003	16.708	0.015	0.015	0.000	0.000	0.000	0.000
15	A	149	LEU	0	-0.032	-0.023	20.378	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	150	GLU	-1	-0.776	-0.863	23.102	-0.172	-0.172	0.000	0.000	0.000	0.000
17	A	151	GLY	0	-0.011	0.002	25.355	0.012	0.012	0.000	0.000	0.000	0.000
18	A	152	GLU	-1	-0.851	-0.886	24.342	-0.160	-0.160	0.000	0.000	0.000	0.000
19	A	153	SER	0	-0.030	-0.031	18.837	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	154	ILE	0	-0.025	-0.007	19.250	0.001	0.001	0.000	0.000	0.000	0.000
21	A	155	SER	0	0.039	-0.001	16.181	-0.030	-0.030	0.000	0.000	0.000	0.000
22	A	156	CYS	0	-0.124	-0.060	13.474	0.028	0.028	0.000	0.000	0.000	0.000
23	A	157	PHE	0	0.053	0.038	11.360	-0.032	-0.032	0.000	0.000	0.000	0.000
24	A	158	GLN	0	0.029	0.018	9.039	0.270	0.270	0.000	0.000	0.000	0.000
25	A	159	VAL	0	0.020	-0.015	11.040	-0.109	-0.109	0.000	0.000	0.000	0.000
26	A	160	GLY	0	-0.002	-0.001	13.435	0.090	0.090	0.000	0.000	0.000	0.000
27	A	161	GLY	0	0.005	0.006	12.029	0.077	0.077	0.000	0.000	0.000	0.000
28	A	162	GLU	-1	-0.842	-0.911	13.063	-0.530	-0.530	0.000	0.000	0.000	0.000
29	A	163	LYS	1	0.949	0.976	12.252	0.614	0.614	0.000	0.000	0.000	0.000
30	A	164	ARG	1	0.859	0.913	14.265	0.744	0.744	0.000	0.000	0.000	0.000
31	A	165	LEU	0	0.041	0.013	16.153	-0.034	-0.034	0.000	0.000	0.000	0.000
32	A	166	CYS	0	-0.006	0.006	18.556	0.026	0.026	0.000	0.000	0.000	0.000
33	A	167	LEU	0	0.042	0.020	20.299	0.034	0.034	0.000	0.000	0.000	0.000
34	A	168	PRO	0	0.005	-0.018	23.283	0.023	0.023	0.000	0.000	0.000	0.000
35	A	169	GLN	0	0.082	0.043	20.487	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	170	VAL	0	0.024	0.015	22.921	0.016	0.016	0.000	0.000	0.000	0.000
37	A	171	LEU	0	-0.008	-0.005	25.598	0.018	0.018	0.000	0.000	0.000	0.000
38	A	172	ASN	0	-0.082	-0.055	28.402	0.024	0.024	0.000	0.000	0.000	0.000
39	A	173	SER	0	-0.051	-0.039	27.163	0.016	0.016	0.000	0.000	0.000	0.000
40	A	174	VAL	0	0.021	0.012	25.314	0.009	0.009	0.000	0.000	0.000	0.000
41	A	175	LEU	0	-0.031	-0.024	28.607	0.009	0.009	0.000	0.000	0.000	0.000
42	A	176	ARG	1	0.943	0.977	31.162	0.133	0.133	0.000	0.000	0.000	0.000
43	A	177	GLU	-1	-0.954	-0.971	33.436	-0.105	-0.105	0.000	0.000	0.000	0.000
44	A	178	PHE	0	0.004	0.008	33.723	0.005	0.005	0.000	0.000	0.000	0.000
45	A	179	THR	0	0.019	0.008	35.653	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	180	LEU	0	0.065	0.009	32.871	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	181	GLN	0	0.000	0.012	35.853	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	182	GLN	0	0.021	0.021	37.374	0.000	0.000	0.000	0.000	0.000	0.000
49	A	183	ILE	0	0.028	0.009	31.197	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	184	ASN	0	-0.006	-0.014	33.196	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	185	THR	0	0.009	0.002	34.525	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	186	VAL	0	0.010	0.009	32.768	0.000	0.000	0.000	0.000	0.000	0.000
53	A	187	CYS	0	-0.073	-0.047	30.490	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	188	ASP	-1	-0.906	-0.948	32.106	-0.196	-0.196	0.000	0.000	0.000	0.000
55	A	189	GLU	-1	-0.973	-0.972	34.633	-0.147	-0.147	0.000	0.000	0.000	0.000
56	A	190	LEU	0	-0.093	-0.051	31.022	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	191	TYR	0	-0.012	-0.003	30.691	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	192	ILE	0	-0.043	-0.013	26.302	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	193	TYR	0	0.002	0.012	22.651	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	194	CYS	0	-0.039	-0.009	24.119	-0.034	-0.034	0.000	0.000	0.000	0.000
61	A	195	SER	0	-0.014	-0.008	21.541	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	196	ARG	1	0.923	0.951	22.809	0.285	0.285	0.000	0.000	0.000	0.000
63	A	197	CYS	0	0.000	0.016	19.108	-0.035	-0.035	0.000	0.000	0.000	0.000
64	A	198	THR	0	0.042	0.020	16.533	0.051	0.051	0.000	0.000	0.000	0.000
65	A	199	SER	0	0.029	0.003	19.402	0.009	0.009	0.000	0.000	0.000	0.000
66	A	200	ASP	-1	-0.887	-0.944	15.538	-0.549	-0.549	0.000	0.000	0.000	0.000
67	A	201	GLN	0	-0.019	-0.019	13.419	0.103	0.103	0.000	0.000	0.000	0.000
68	A	202	LEU	0	-0.060	-0.027	16.500	0.031	0.031	0.000	0.000	0.000	0.000
69	A	203	HIS	0	0.015	0.001	18.771	0.033	0.033	0.000	0.000	0.000	0.000
70	A	204	ILE	0	0.017	0.007	12.762	0.041	0.041	0.000	0.000	0.000	0.000
71	A	205	LEU	0	0.019	-0.003	16.681	0.037	0.037	0.000	0.000	0.000	0.000
72	A	206	LYS	1	0.799	0.925	18.557	0.297	0.297	0.000	0.000	0.000	0.000
73	A	207	VAL	0	-0.036	-0.019	17.387	0.032	0.032	0.000	0.000	0.000	0.000
74	A	208	LEU	0	-0.041	-0.017	13.584	0.030	0.030	0.000	0.000	0.000	0.000
75	A	209	GLY	0	-0.006	0.007	18.235	0.012	0.012	0.000	0.000	0.000	0.000
76	A	210	ILE	0	-0.047	-0.009	18.295	0.014	0.014	0.000	0.000	0.000	0.000
77	A	211	LEU	0	-0.016	-0.020	21.544	0.014	0.014	0.000	0.000	0.000	0.000
78	A	212	PRO	0	0.035	0.020	23.850	0.009	0.009	0.000	0.000	0.000	0.000
79	A	213	PHE	0	0.114	0.020	23.106	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	214	ASN	0	-0.021	-0.006	26.735	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	215	ALA	0	-0.016	0.011	25.681	0.001	0.001	0.000	0.000	0.000	0.000
82	A	216	PRO	0	0.043	0.025	26.625	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	217	SER	0	-0.074	-0.041	25.046	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	218	CYS	0	0.048	0.017	21.669	0.019	0.019	0.000	0.000	0.000	0.000
85	A	219	GLY	0	-0.002	0.025	22.614	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	220	LEU	0	-0.014	-0.020	17.065	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	221	ILE	0	0.051	0.024	20.728	0.019	0.019	0.000	0.000	0.000	0.000
88	A	222	THR	0	0.036	0.033	18.811	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	223	LEU	0	0.027	0.003	17.071	0.040	0.040	0.000	0.000	0.000	0.000
90	A	224	THR	0	0.001	0.000	19.600	0.057	0.057	0.000	0.000	0.000	0.000
91	A	225	ASP	-1	-0.733	-0.883	21.990	-0.297	-0.297	0.000	0.000	0.000	0.000
92	A	226	ALA	0	-0.032	-0.016	22.440	0.031	0.031	0.000	0.000	0.000	0.000
93	A	227	GLN	0	0.030	0.011	21.486	0.020	0.020	0.000	0.000	0.000	0.000
94	A	228	ARG	1	0.787	0.892	25.265	0.292	0.292	0.000	0.000	0.000	0.000
95	A	229	LEU	0	0.019	0.018	27.425	0.017	0.017	0.000	0.000	0.000	0.000
96	A	230	CYS	0	-0.024	-0.020	26.836	0.017	0.017	0.000	0.000	0.000	0.000
97	A	231	ASN	0	-0.028	-0.013	28.686	0.022	0.022	0.000	0.000	0.000	0.000
98	A	232	ALA	0	0.006	0.016	31.354	0.012	0.012	0.000	0.000	0.000	0.000
99	A	233	LEU	0	-0.047	-0.011	31.723	0.011	0.011	0.000	0.000	0.000	0.000
100	A	234	LEU	0	-0.016	-0.013	30.610	0.010	0.010	0.000	0.000	0.000	0.000
101	A	235	ARG	1	0.704	0.820	29.152	0.176	0.176	0.000	0.000	0.000	0.000
102	A	236	PRO	0	0.007	0.023	35.847	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:135:SER)